methyl 6-oxocycloundecane-1-carboxylate

C13H22O3 — CID 15921378

IUPACmethyl 6-oxocycloundecane-1-carboxylate
SMILESCOC(=O)C1CCCCCC(=O)CCCC1
InChIInChI=1S/C13H22O3/c1-16-13(15)11-7-3-2-4-9-12(14)10-6-5-8-11/h11H,2-10H2,1H3
InChIKeyZFQBNYTVXGBTOA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.87
Rot. Bonds1

About methyl 6-oxocycloundecane-1-carboxylate

methyl 6-oxocycloundecane-1-carboxylate (PubChem CID 15921378) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 6-oxocycloundecane-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxocycloundecane-1-carboxylate
PubChem CID15921378
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 6-oxocycloundecane-1-carboxylate
SMILESCOC(=O)C1CCCCCC(=O)CCCC1
InChIInChI=1S/C13H22O3/c1-16-13(15)11-7-3-2-4-9-12(14)10-6-5-8-11/h11H,2-10H2,1H3
InChIKeyZFQBNYTVXGBTOA-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxocycloundecane-1-carboxylate?
The IUPAC name of methyl 6-oxocycloundecane-1-carboxylate (CID 15921378) is methyl 6-oxocycloundecane-1-carboxylate.
What is the SMILES notation for methyl 6-oxocycloundecane-1-carboxylate?
The canonical SMILES for methyl 6-oxocycloundecane-1-carboxylate is COC(=O)C1CCCCCC(=O)CCCC1.
What is the InChIKey of methyl 6-oxocycloundecane-1-carboxylate?
The InChIKey is ZFQBNYTVXGBTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-16-13(15)11-7-3-2-4-9-12(14)10-6-5-8-11/h11H,2-10H2,1H3.
What are the key properties of methyl 6-oxocycloundecane-1-carboxylate?
methyl 6-oxocycloundecane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxocycloundecane-1-carboxylate is sourced from PubChem (CID 15921378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).